[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate

C31H39N3O6S — CID 46206801

IUPAC[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccc3OC)CC2)c1
InChIInChI=1S/C31H39N3O6S/c1-21(2)25-12-8-13-26(22(3)4)28(25)40-41(36,37)33-30(35)31(23-10-7-11-24(20-23)38-5)15-18-34(19-16-31)29-27(39-6)14-9-17-32-29/h7-14,17,20-22H,15-16,18-19H2,1-6H3,(H,33,35)
InChIKeyDVKGJUIPWZMAJN-UHFFFAOYSA-N
MW581.74 g/mol
LogP5.32
Rot. Bonds10

About [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate

[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate (PubChem CID 46206801) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate
PubChem CID46206801
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccc3OC)CC2)c1
InChIInChI=1S/C31H39N3O6S/c1-21(2)25-12-8-13-26(22(3)4)28(25)40-41(36,37)33-30(35)31(23-10-7-11-24(20-23)38-5)15-18-34(19-16-31)29-27(39-6)14-9-17-32-29/h7-14,17,20-22H,15-16,18-19H2,1-6H3,(H,33,35)
InChIKeyDVKGJUIPWZMAJN-UHFFFAOYSA-N
XLogP5.32
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate (CID 46206801) is [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate is COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ncccc3OC)CC2)c1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate?
The InChIKey is DVKGJUIPWZMAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-21(2)25-12-8-13-26(22(3)4)28(25)40-41(36,37)33-30(35)31(23-10-7-11-24(20-23)38-5)15-18-34(19-16-31)29-27(39-6)14-9-17-32-29/h7-14,17,20-22H,15-16,18-19H2,1-6H3,(H,33,35).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate?
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate has a molecular weight of 581.74 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-(3-methoxy-2-pyridinyl)piperidine-4-carbonyl]sulfamate is sourced from PubChem (CID 46206801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).